N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide

C18H23N3OS — CID 118514531

IUPACN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide
SMILESC1CCCN(CC1)C(=O)NCCC2=CSC(=N2)C3=CC=CC=C3
InChIInChI=1S/C18H23N3OS/c22-18(21-12-6-1-2-7-13-21)19-11-10-16-14-23-17(20-16)15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,19,22)
InChIKeyOPJATRBUYSDTIX-UHFFFAOYSA-N
MW329.50 g/mol
LogP3.40
Rot. Bonds4

About N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide

N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide (PubChem CID 118514531) has the molecular formula C18H23N3OS and a molecular weight of 329.50 g/mol. Its IUPAC name is N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide
PubChem CID118514531
Molecular FormulaC18H23N3OS
Molecular Weight329.50 g/mol
Exact Mass329.16
IUPAC NameN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide
SMILESC1CCCN(CC1)C(=O)NCCC2=CSC(=N2)C3=CC=CC=C3
InChIInChI=1S/C18H23N3OS/c22-18(21-12-6-1-2-7-13-21)19-11-10-16-14-23-17(20-16)15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,19,22)
InChIKeyOPJATRBUYSDTIX-UHFFFAOYSA-N
XLogP3.40
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
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1-(4-Phenyl-1,3-thiazol-2-yl)azepane
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2-(4-Phenyl-thiazol-2-yl)-ethylamine hydrochloride
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N-(2-(2-phenylthiazol-4-yl)ethyl)cyclohexanecarboxamide
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N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
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N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboxamide
CID 118514488
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CID 118524279

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide (CID 118514531) is N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide is C1CCCN(CC1)C(=O)NCCC2=CSC(=N2)C3=CC=CC=C3.
What is the InChIKey of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide?
The InChIKey is OPJATRBUYSDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-18(21-12-6-1-2-7-13-21)19-11-10-16-14-23-17(20-16)15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,19,22).
What are the key properties of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide?
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide has a molecular weight of 329.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 118514531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).